Gooneie Ali, Schuschnigg Stephan, Holzer Clemens
Chair of Polymer Processing, Montanuniversitaet Leoben, Otto Gloeckel-Strasse 2, 8700 Leoben, Austria.
Polymers (Basel). 2017 Jan 9;9(1):16. doi: 10.3390/polym9010016.
Polymeric materials display distinguished characteristics which stem from the interplay of phenomena at various length and time scales. Further development of polymer systems critically relies on a comprehensive understanding of the fundamentals of their hierarchical structure and behaviors. As such, the inherent multiscale nature of polymer systems is only reflected by a multiscale analysis which accounts for all important mechanisms. Since multiscale modelling is a rapidly growing multidisciplinary field, the emerging possibilities and challenges can be of a truly diverse nature. The present review attempts to provide a rather comprehensive overview of the recent developments in the field of multiscale modelling and simulation of polymeric materials. In order to understand the characteristics of the building blocks of multiscale methods, first a brief review of some significant computational methods at individual length and time scales is provided. These methods cover quantum mechanical scale, atomistic domain (Monte Carlo and molecular dynamics), mesoscopic scale (Brownian dynamics, dissipative particle dynamics, and lattice Boltzmann method), and finally macroscopic realm (finite element and volume methods). Afterwards, different prescriptions to envelope these methods in a multiscale strategy are discussed in details. Sequential, concurrent, and adaptive resolution schemes are presented along with the latest updates and ongoing challenges in research. In sequential methods, various systematic coarse-graining and backmapping approaches are addressed. For the concurrent strategy, we aimed to introduce the fundamentals and significant methods including the handshaking concept, energy-based, and force-based coupling approaches. Although such methods are very popular in metals and carbon nanomaterials, their use in polymeric materials is still limited. We have illustrated their applications in polymer science by several examples hoping for raising attention towards the existing possibilities. The relatively new adaptive resolution schemes are then covered including their advantages and shortcomings. Finally, some novel ideas in order to extend the reaches of atomistic techniques are reviewed. We conclude the review by outlining the existing challenges and possibilities for future research.
聚合材料展现出卓越的特性，这些特性源于不同长度和时间尺度下各种现象的相互作用。聚合物体系的进一步发展严重依赖于对其层次结构和行为基本原理的全面理解。因此，聚合物体系固有的多尺度性质仅通过考虑所有重要机制的多尺度分析来体现。由于多尺度建模是一个快速发展的多学科领域，新出现的可能性和挑战可能具有真正多样的性质。本综述试图对聚合材料多尺度建模与模拟领域的最新进展提供一个较为全面的概述。为了理解多尺度方法构建模块的特性，首先简要回顾了单个长度和时间尺度上的一些重要计算方法。这些方法涵盖量子力学尺度、原子尺度（蒙特卡罗和分子动力学）、介观尺度（布朗动力学、耗散粒子动力学和格子玻尔兹曼方法），最后是宏观领域（有限元和体积方法）。之后，详细讨论了将这些方法纳入多尺度策略的不同方法。介绍了顺序、并发和自适应分辨率方案以及研究中的最新进展和持续挑战。在顺序方法中，讨论了各种系统的粗粒化和逆映射方法。对于并发策略，我们旨在介绍基本原理和重要方法，包括握手概念、基于能量和基于力的耦合方法。尽管这些方法在金属和碳纳米材料中非常流行，但它们在聚合材料中的应用仍然有限。我们通过几个例子说明了它们在聚合物科学中的应用，希望能引起人们对现有可能性的关注。然后介绍了相对较新的自适应分辨率方案，包括其优缺点。最后，回顾了一些扩展原子技术应用范围的新想法。我们通过概述现有挑战和未来研究的可能性来结束本综述。
